2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid

C33H37FN2O14 — CID 59483688

About 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid

2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid (PubChem CID 59483688) has the molecular formula C33H37FN2O14 and a molecular weight of 704.66 g/mol. Its IUPAC name is 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid
• PubChem CID: 59483688
• Molecular Formula: C33H37FN2O14
• Molecular Weight: 704.66 g/mol
• Exact Mass: 704.22
• IUPAC Name: 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NC(COC(=O)c4ccc(CO[N+](=O)[O-])cc4)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C33H37FN2O14/c1-30-10-9-20(37)11-19(30)7-8-21-22-12-24(38)33(45,31(22,2)13-25(39)32(21,30)34)26(40)16-49-29(44)35-23(27(41)42)15-48-28(43)18-5-3-17(4-6-18)14-50-36(46)47/h3-6,9-11,21-25,38-39,45H,7-8,12-16H2,1-2H3,(H,35,44)(H,41,42)/t21-,22-,23?,24+,25-,30-,31-,32-,33-/m0/s1
• InChIKey: ILDFYCCAAPDFHU-PJDSBLTRSA-N
• XLogP: 1.37
• TPSA: 249.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid?

The IUPAC name of 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid (CID 59483688) is 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid.

What is the SMILES notation for 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid?

The canonical SMILES for 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NC(COC(=O)c4ccc(CO[N+](=O)[O-])cc4)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid?

The InChIKey is ILDFYCCAAPDFHU-PJDSBLTRSA-N. The full InChI is InChI=1S/C33H37FN2O14/c1-30-10-9-20(37)11-19(30)7-8-21-22-12-24(38)33(45,31(22,2)13-25(39)32(21,30)34)26(40)16-49-29(44)35-23(27(41)42)15-48-28(43)18-5-3-17(4-6-18)14-50-36(46)47/h3-6,9-11,21-25,38-39,45H,7-8,12-16H2,1-2H3,(H,35,44)(H,41,42)/t21-,22-,23?,24+,25-,30-,31-,32-,33-/m0/s1.

What are the key properties of 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid?

2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid has a molecular weight of 704.66 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]-3-[4-(nitrooxymethyl)benzoyl]oxypropanoic acid is sourced from PubChem (CID 59483688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).